N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide

C29H34FN5O4 — CID 42833931

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 42833931) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
• PubChem CID: 42833931
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(CC(C)C)C(=O)c4cccc(F)c4)CC3)nn2)c(OC)c1
• InChI: InChI=1S/C29H34FN5O4/c1-20(2)18-35(29(37)21-6-5-7-22(30)16-21)19-28(36)34-14-12-33(13-15-34)27-11-10-25(31-32-27)24-9-8-23(38-3)17-26(24)39-4/h5-11,16-17,20H,12-15,18-19H2,1-4H3
• InChIKey: LWAYBRJLTTZKAL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide (CID 42833931) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(CC(C)C)C(=O)c4cccc(F)c4)CC3)nn2)c(OC)c1.

What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

The InChIKey is LWAYBRJLTTZKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-20(2)18-35(29(37)21-6-5-7-22(30)16-21)19-28(36)34-14-12-33(13-15-34)27-11-10-25(31-32-27)24-9-8-23(38-3)17-26(24)39-4/h5-11,16-17,20H,12-15,18-19H2,1-4H3.

What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 535.62 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42833931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).